The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors

Alan   R.   Katritzky; Dan   C.   Fara; Ruslan   O.   Petrukhin; Douglas   B.   Tatham; Uko      Maran; Andre      Lomaka; Mati      Karelson

doi:10.2174/1568026023392922

Abstract

Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs. Their applications are reviewed in the areas of solubility, bioavailability, bio- and nonbio-degradability and toxicity.

Keywords: degradability, QSPR, quantum chemical

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Current Topics in Medicinal Chemistry

Title: The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors

Volume: 2 Issue: 12

Author(s): Alan R. Katritzky, Dan C. Fara, Ruslan O. Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka and Mati Karelson

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Keywords: degradability, QSPR, quantum chemical

Abstract: Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs. Their applications are reviewed in the areas of solubility, bioavailability, bio- and nonbio-degradability and toxicity.

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Katritzky R. Alan, Fara C. Dan, Petrukhin O. Ruslan, Tatham B. Douglas, Maran Uko, Lomaka Andre and Karelson Mati, The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors, Current Topics in Medicinal Chemistry 2002; 2 (12) . https://dx.doi.org/10.2174/1568026023392922